USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 253 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 HIS : no HE2:sc= -1.63! C(o=-1.6!,f=-6.2!) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -164:sc= -0.0406 (180deg=-0.335) USER MOD Single : A 5 LYS NZ :NH3+ -166:sc= -0.0617 (180deg=-0.319) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -167:sc= 0.745 (180deg=0.376) USER MOD Single : A 15 GLN : amide:sc= -1.06 K(o=-1.1,f=-4.5!) USER MOD Single : A 19 MET CE :methyl -161:sc= -0.142 (180deg=-0.617) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 20.448 6.010 -3.097 1.00 8.18 N ATOM 2 CA HIS A 1 19.860 5.325 -1.918 1.00 7.79 C ATOM 3 C HIS A 1 19.248 3.993 -2.326 1.00 6.88 C ATOM 4 O HIS A 1 18.493 3.928 -3.293 1.00 6.75 O ATOM 5 CB HIS A 1 18.794 6.244 -1.306 1.00 8.46 C ATOM 6 CG HIS A 1 18.056 5.648 -0.141 1.00 9.04 C ATOM 7 ND1 HIS A 1 17.166 4.600 -0.262 1.00 9.43 N ATOM 8 CD2 HIS A 1 18.075 5.966 1.177 1.00 9.56 C ATOM 9 CE1 HIS A 1 16.670 4.303 0.926 1.00 10.13 C ATOM 10 NE2 HIS A 1 17.207 5.116 1.815 1.00 10.21 N ATOM 0 H1 HIS A 1 20.861 6.917 -2.801 1.00 8.18 H new ATOM 0 H2 HIS A 1 21.190 5.411 -3.512 1.00 8.18 H new ATOM 0 H3 HIS A 1 19.705 6.182 -3.804 1.00 8.18 H new ATOM 0 HA HIS A 1 20.637 5.120 -1.182 1.00 7.79 H new ATOM 0 HB2 HIS A 1 19.271 7.169 -0.983 1.00 8.46 H new ATOM 0 HB3 HIS A 1 18.073 6.510 -2.079 1.00 8.46 H new ATOM 0 HD1 HIS A 1 16.928 4.128 -1.134 1.00 9.43 H new ATOM 0 HD2 HIS A 1 18.664 6.744 1.639 1.00 9.56 H new ATOM 0 HE1 HIS A 1 15.948 3.527 1.134 1.00 10.13 H new ATOM 21 N VAL A 2 19.572 2.938 -1.589 1.00 6.57 N ATOM 22 CA VAL A 2 19.040 1.613 -1.884 1.00 6.00 C ATOM 23 C VAL A 2 17.514 1.650 -1.908 1.00 5.36 C ATOM 24 O VAL A 2 16.892 2.297 -1.066 1.00 5.72 O ATOM 25 CB VAL A 2 19.520 0.570 -0.849 1.00 6.61 C ATOM 26 CG1 VAL A 2 19.182 1.014 0.569 1.00 6.96 C ATOM 27 CG2 VAL A 2 18.918 -0.798 -1.146 1.00 7.14 C ATOM 0 H VAL A 2 20.199 2.973 -0.785 1.00 6.57 H new ATOM 0 HA VAL A 2 19.411 1.317 -2.865 1.00 6.00 H new ATOM 0 HB VAL A 2 20.604 0.490 -0.926 1.00 6.61 H new ATOM 0 HG11 VAL A 2 19.530 0.263 1.278 1.00 6.96 H new ATOM 0 HG12 VAL A 2 19.671 1.965 0.779 1.00 6.96 H new ATOM 0 HG13 VAL A 2 18.103 1.132 0.666 1.00 6.96 H new ATOM 0 HG21 VAL A 2 19.268 -1.518 -0.406 1.00 7.14 H new ATOM 0 HG22 VAL A 2 17.831 -0.734 -1.104 1.00 7.14 H new ATOM 0 HG23 VAL A 2 19.224 -1.122 -2.141 1.00 7.14 H new ATOM 37 N ASP A 3 16.914 0.966 -2.874 1.00 4.80 N ATOM 38 CA ASP A 3 15.457 0.939 -2.999 1.00 4.57 C ATOM 39 C ASP A 3 14.832 0.075 -1.907 1.00 3.91 C ATOM 40 O ASP A 3 13.816 -0.586 -2.122 1.00 4.19 O ATOM 41 CB ASP A 3 15.041 0.408 -4.375 1.00 4.92 C ATOM 42 CG ASP A 3 15.339 -1.073 -4.554 1.00 5.34 C ATOM 43 OD1 ASP A 3 14.858 -1.656 -5.547 1.00 5.78 O ATOM 44 OD2 ASP A 3 16.063 -1.646 -3.711 1.00 5.56 O ATOM 0 H ASP A 3 17.409 0.423 -3.582 1.00 4.80 H new ATOM 0 HA ASP A 3 15.096 1.962 -2.888 1.00 4.57 H new ATOM 0 HB2 ASP A 3 13.974 0.578 -4.517 1.00 4.92 H new ATOM 0 HB3 ASP A 3 15.560 0.974 -5.149 1.00 4.92 H new ATOM 49 N LYS A 4 15.438 0.087 -0.728 1.00 3.50 N ATOM 50 CA LYS A 4 14.940 -0.696 0.390 1.00 3.23 C ATOM 51 C LYS A 4 13.475 -0.377 0.654 1.00 2.56 C ATOM 52 O LYS A 4 13.145 0.679 1.194 1.00 2.97 O ATOM 53 CB LYS A 4 15.777 -0.424 1.643 1.00 3.82 C ATOM 54 CG LYS A 4 15.411 -1.303 2.829 1.00 4.30 C ATOM 55 CD LYS A 4 15.589 -2.781 2.507 1.00 4.96 C ATOM 56 CE LYS A 4 15.353 -3.655 3.730 1.00 5.64 C ATOM 57 NZ LYS A 4 16.338 -3.371 4.810 1.00 6.36 N ATOM 0 H LYS A 4 16.276 0.631 -0.523 1.00 3.50 H new ATOM 0 HA LYS A 4 15.023 -1.753 0.136 1.00 3.23 H new ATOM 0 HB2 LYS A 4 16.830 -0.572 1.404 1.00 3.82 H new ATOM 0 HB3 LYS A 4 15.659 0.622 1.928 1.00 3.82 H new ATOM 0 HG2 LYS A 4 16.033 -1.039 3.684 1.00 4.30 H new ATOM 0 HG3 LYS A 4 14.377 -1.115 3.117 1.00 4.30 H new ATOM 0 HD2 LYS A 4 14.896 -3.067 1.716 1.00 4.96 H new ATOM 0 HD3 LYS A 4 16.596 -2.952 2.126 1.00 4.96 H new ATOM 0 HE2 LYS A 4 14.343 -3.489 4.106 1.00 5.64 H new ATOM 0 HE3 LYS A 4 15.419 -4.705 3.445 1.00 5.64 H new ATOM 0 HZ1 LYS A 4 16.327 -4.147 5.502 1.00 6.36 H new ATOM 0 HZ2 LYS A 4 17.290 -3.287 4.399 1.00 6.36 H new ATOM 0 HZ3 LYS A 4 16.086 -2.480 5.284 1.00 6.36 H new ATOM 71 N LYS A 5 12.604 -1.296 0.255 1.00 2.10 N ATOM 72 CA LYS A 5 11.164 -1.131 0.428 1.00 1.83 C ATOM 73 C LYS A 5 10.661 0.103 -0.315 1.00 1.47 C ATOM 74 O LYS A 5 9.492 0.482 -0.186 1.00 1.71 O ATOM 75 CB LYS A 5 10.808 -1.042 1.916 1.00 2.52 C ATOM 76 CG LYS A 5 11.163 -2.298 2.696 1.00 3.17 C ATOM 77 CD LYS A 5 10.800 -2.166 4.168 1.00 3.80 C ATOM 78 CE LYS A 5 11.095 -3.448 4.934 1.00 4.60 C ATOM 79 NZ LYS A 5 10.315 -4.603 4.407 1.00 5.23 N ATOM 0 H LYS A 5 12.872 -2.171 -0.195 1.00 2.10 H new ATOM 0 HA LYS A 5 10.671 -2.006 0.004 1.00 1.83 H new ATOM 0 HB2 LYS A 5 11.327 -0.191 2.356 1.00 2.52 H new ATOM 0 HB3 LYS A 5 9.740 -0.851 2.016 1.00 2.52 H new ATOM 0 HG2 LYS A 5 10.640 -3.153 2.267 1.00 3.17 H new ATOM 0 HG3 LYS A 5 12.231 -2.497 2.601 1.00 3.17 H new ATOM 0 HD2 LYS A 5 11.359 -1.341 4.609 1.00 3.80 H new ATOM 0 HD3 LYS A 5 9.742 -1.920 4.262 1.00 3.80 H new ATOM 0 HE2 LYS A 5 12.160 -3.671 4.872 1.00 4.60 H new ATOM 0 HE3 LYS A 5 10.861 -3.303 5.989 1.00 4.60 H new ATOM 0 HZ1 LYS A 5 10.356 -5.389 5.087 1.00 5.23 H new ATOM 0 HZ2 LYS A 5 9.325 -4.318 4.267 1.00 5.23 H new ATOM 0 HZ3 LYS A 5 10.719 -4.909 3.499 1.00 5.23 H new ATOM 93 N VAL A 6 11.538 0.708 -1.112 1.00 1.55 N ATOM 94 CA VAL A 6 11.184 1.888 -1.898 1.00 1.78 C ATOM 95 C VAL A 6 10.367 1.472 -3.119 1.00 1.59 C ATOM 96 O VAL A 6 10.604 1.916 -4.243 1.00 2.17 O ATOM 97 CB VAL A 6 12.439 2.669 -2.339 1.00 2.51 C ATOM 98 CG1 VAL A 6 12.054 3.975 -3.022 1.00 3.26 C ATOM 99 CG2 VAL A 6 13.347 2.930 -1.144 1.00 3.03 C ATOM 0 H VAL A 6 12.503 0.399 -1.231 1.00 1.55 H new ATOM 0 HA VAL A 6 10.586 2.547 -1.269 1.00 1.78 H new ATOM 0 HB VAL A 6 12.985 2.062 -3.061 1.00 2.51 H new ATOM 0 HG11 VAL A 6 12.956 4.508 -3.324 1.00 3.26 H new ATOM 0 HG12 VAL A 6 11.448 3.760 -3.902 1.00 3.26 H new ATOM 0 HG13 VAL A 6 11.482 4.593 -2.330 1.00 3.26 H new ATOM 0 HG21 VAL A 6 14.228 3.482 -1.470 1.00 3.03 H new ATOM 0 HG22 VAL A 6 12.808 3.515 -0.399 1.00 3.03 H new ATOM 0 HG23 VAL A 6 13.655 1.980 -0.707 1.00 3.03 H new ATOM 109 N ALA A 7 9.403 0.606 -2.860 1.00 1.19 N ATOM 110 CA ALA A 7 8.507 0.073 -3.873 1.00 1.43 C ATOM 111 C ALA A 7 7.396 -0.692 -3.171 1.00 1.25 C ATOM 112 O ALA A 7 6.224 -0.607 -3.544 1.00 1.76 O ATOM 113 CB ALA A 7 9.260 -0.828 -4.845 1.00 1.84 C ATOM 0 H ALA A 7 9.217 0.247 -1.924 1.00 1.19 H new ATOM 0 HA ALA A 7 8.081 0.889 -4.457 1.00 1.43 H new ATOM 0 HB1 ALA A 7 8.568 -1.215 -5.593 1.00 1.84 H new ATOM 0 HB2 ALA A 7 10.045 -0.255 -5.338 1.00 1.84 H new ATOM 0 HB3 ALA A 7 9.706 -1.660 -4.299 1.00 1.84 H new ATOM 119 N ASP A 8 7.780 -1.416 -2.117 1.00 0.98 N ATOM 120 CA ASP A 8 6.828 -2.171 -1.318 1.00 1.22 C ATOM 121 C ASP A 8 5.791 -1.226 -0.740 1.00 1.07 C ATOM 122 O ASP A 8 4.588 -1.416 -0.912 1.00 1.30 O ATOM 123 CB ASP A 8 7.537 -2.905 -0.173 1.00 1.48 C ATOM 124 CG ASP A 8 8.317 -4.119 -0.636 1.00 2.15 C ATOM 125 OD1 ASP A 8 7.689 -5.060 -1.161 1.00 2.64 O ATOM 126 OD2 ASP A 8 9.554 -4.134 -0.462 1.00 2.85 O ATOM 0 H ASP A 8 8.747 -1.492 -1.801 1.00 0.98 H new ATOM 0 HA ASP A 8 6.346 -2.908 -1.960 1.00 1.22 H new ATOM 0 HB2 ASP A 8 8.215 -2.214 0.328 1.00 1.48 H new ATOM 0 HB3 ASP A 8 6.797 -3.216 0.564 1.00 1.48 H new ATOM 131 N LYS A 9 6.273 -0.186 -0.065 1.00 0.92 N ATOM 132 CA LYS A 9 5.392 0.807 0.529 1.00 1.12 C ATOM 133 C LYS A 9 4.430 1.344 -0.520 1.00 1.02 C ATOM 134 O LYS A 9 3.216 1.378 -0.309 1.00 1.60 O ATOM 135 CB LYS A 9 6.211 1.950 1.133 1.00 1.40 C ATOM 136 CG LYS A 9 7.060 1.536 2.326 1.00 2.18 C ATOM 137 CD LYS A 9 6.197 1.173 3.527 1.00 2.82 C ATOM 138 CE LYS A 9 7.045 0.798 4.732 1.00 3.48 C ATOM 139 NZ LYS A 9 6.209 0.535 5.937 1.00 4.01 N ATOM 0 H LYS A 9 7.267 -0.012 0.082 1.00 0.92 H new ATOM 0 HA LYS A 9 4.816 0.335 1.325 1.00 1.12 H new ATOM 0 HB2 LYS A 9 6.861 2.364 0.363 1.00 1.40 H new ATOM 0 HB3 LYS A 9 5.533 2.747 1.440 1.00 1.40 H new ATOM 0 HG2 LYS A 9 7.682 0.684 2.053 1.00 2.18 H new ATOM 0 HG3 LYS A 9 7.734 2.350 2.594 1.00 2.18 H new ATOM 0 HD2 LYS A 9 5.554 2.015 3.782 1.00 2.82 H new ATOM 0 HD3 LYS A 9 5.543 0.340 3.268 1.00 2.82 H new ATOM 0 HE2 LYS A 9 7.636 -0.088 4.499 1.00 3.48 H new ATOM 0 HE3 LYS A 9 7.748 1.603 4.946 1.00 3.48 H new ATOM 0 HZ1 LYS A 9 6.823 0.283 6.737 1.00 4.01 H new ATOM 0 HZ2 LYS A 9 5.664 1.388 6.174 1.00 4.01 H new ATOM 0 HZ3 LYS A 9 5.555 -0.250 5.741 1.00 4.01 H new ATOM 153 N VAL A 10 4.979 1.739 -1.662 1.00 0.73 N ATOM 154 CA VAL A 10 4.169 2.252 -2.751 1.00 0.90 C ATOM 155 C VAL A 10 3.053 1.269 -3.070 1.00 0.94 C ATOM 156 O VAL A 10 1.881 1.642 -3.129 1.00 1.11 O ATOM 157 CB VAL A 10 5.009 2.492 -4.023 1.00 1.22 C ATOM 158 CG1 VAL A 10 4.139 3.036 -5.149 1.00 1.64 C ATOM 159 CG2 VAL A 10 6.169 3.434 -3.733 1.00 1.71 C ATOM 0 H VAL A 10 5.980 1.713 -1.854 1.00 0.73 H new ATOM 0 HA VAL A 10 3.752 3.207 -2.430 1.00 0.90 H new ATOM 0 HB VAL A 10 5.421 1.535 -4.344 1.00 1.22 H new ATOM 0 HG11 VAL A 10 4.751 3.198 -6.036 1.00 1.64 H new ATOM 0 HG12 VAL A 10 3.350 2.319 -5.378 1.00 1.64 H new ATOM 0 HG13 VAL A 10 3.692 3.981 -4.839 1.00 1.64 H new ATOM 0 HG21 VAL A 10 6.748 3.589 -4.643 1.00 1.71 H new ATOM 0 HG22 VAL A 10 5.782 4.390 -3.382 1.00 1.71 H new ATOM 0 HG23 VAL A 10 6.809 2.998 -2.966 1.00 1.71 H new ATOM 169 N LEU A 11 3.430 0.009 -3.258 1.00 1.01 N ATOM 170 CA LEU A 11 2.475 -1.045 -3.563 1.00 1.36 C ATOM 171 C LEU A 11 1.391 -1.118 -2.494 1.00 1.43 C ATOM 172 O LEU A 11 0.198 -1.093 -2.800 1.00 1.92 O ATOM 173 CB LEU A 11 3.193 -2.392 -3.670 1.00 1.65 C ATOM 174 CG LEU A 11 2.304 -3.574 -4.069 1.00 2.03 C ATOM 175 CD1 LEU A 11 1.740 -3.372 -5.470 1.00 2.69 C ATOM 176 CD2 LEU A 11 3.083 -4.879 -3.986 1.00 2.62 C ATOM 0 H LEU A 11 4.398 -0.307 -3.203 1.00 1.01 H new ATOM 0 HA LEU A 11 2.004 -0.814 -4.518 1.00 1.36 H new ATOM 0 HB2 LEU A 11 3.997 -2.300 -4.400 1.00 1.65 H new ATOM 0 HB3 LEU A 11 3.658 -2.615 -2.710 1.00 1.65 H new ATOM 0 HG LEU A 11 1.469 -3.628 -3.370 1.00 2.03 H new ATOM 0 HD11 LEU A 11 1.111 -4.222 -5.735 1.00 2.69 H new ATOM 0 HD12 LEU A 11 1.145 -2.459 -5.495 1.00 2.69 H new ATOM 0 HD13 LEU A 11 2.560 -3.290 -6.184 1.00 2.69 H new ATOM 0 HD21 LEU A 11 2.436 -5.708 -4.273 1.00 2.62 H new ATOM 0 HD22 LEU A 11 3.938 -4.836 -4.661 1.00 2.62 H new ATOM 0 HD23 LEU A 11 3.434 -5.029 -2.965 1.00 2.62 H new ATOM 188 N LEU A 12 1.814 -1.200 -1.237 1.00 1.31 N ATOM 189 CA LEU A 12 0.884 -1.273 -0.119 1.00 1.58 C ATOM 190 C LEU A 12 -0.063 -0.080 -0.138 1.00 1.48 C ATOM 191 O LEU A 12 -1.270 -0.224 0.067 1.00 1.77 O ATOM 192 CB LEU A 12 1.649 -1.324 1.208 1.00 1.75 C ATOM 193 CG LEU A 12 2.562 -2.541 1.387 1.00 2.21 C ATOM 194 CD1 LEU A 12 3.314 -2.457 2.708 1.00 2.77 C ATOM 195 CD2 LEU A 12 1.757 -3.832 1.311 1.00 2.77 C ATOM 0 H LEU A 12 2.798 -1.218 -0.968 1.00 1.31 H new ATOM 0 HA LEU A 12 0.295 -2.185 -0.217 1.00 1.58 H new ATOM 0 HB2 LEU A 12 2.253 -0.421 1.296 1.00 1.75 H new ATOM 0 HB3 LEU A 12 0.928 -1.307 2.026 1.00 1.75 H new ATOM 0 HG LEU A 12 3.291 -2.543 0.577 1.00 2.21 H new ATOM 0 HD11 LEU A 12 3.957 -3.330 2.817 1.00 2.77 H new ATOM 0 HD12 LEU A 12 3.923 -1.553 2.723 1.00 2.77 H new ATOM 0 HD13 LEU A 12 2.601 -2.427 3.532 1.00 2.77 H new ATOM 0 HD21 LEU A 12 2.424 -4.685 1.440 1.00 2.77 H new ATOM 0 HD22 LEU A 12 1.003 -3.838 2.098 1.00 2.77 H new ATOM 0 HD23 LEU A 12 1.267 -3.899 0.340 1.00 2.77 H new ATOM 207 N LEU A 13 0.491 1.096 -0.395 1.00 1.19 N ATOM 208 CA LEU A 13 -0.305 2.311 -0.452 1.00 1.27 C ATOM 209 C LEU A 13 -1.319 2.220 -1.584 1.00 1.16 C ATOM 210 O LEU A 13 -2.516 2.423 -1.372 1.00 1.51 O ATOM 211 CB LEU A 13 0.595 3.534 -0.639 1.00 1.35 C ATOM 212 CG LEU A 13 1.516 3.847 0.545 1.00 1.75 C ATOM 213 CD1 LEU A 13 2.441 5.009 0.209 1.00 2.27 C ATOM 214 CD2 LEU A 13 0.699 4.157 1.791 1.00 2.26 C ATOM 0 H LEU A 13 1.487 1.233 -0.567 1.00 1.19 H new ATOM 0 HA LEU A 13 -0.841 2.421 0.491 1.00 1.27 H new ATOM 0 HB2 LEU A 13 1.209 3.383 -1.527 1.00 1.35 H new ATOM 0 HB3 LEU A 13 -0.034 4.403 -0.831 1.00 1.35 H new ATOM 0 HG LEU A 13 2.128 2.968 0.746 1.00 1.75 H new ATOM 0 HD11 LEU A 13 3.088 5.217 1.061 1.00 2.27 H new ATOM 0 HD12 LEU A 13 3.052 4.749 -0.655 1.00 2.27 H new ATOM 0 HD13 LEU A 13 1.846 5.893 -0.020 1.00 2.27 H new ATOM 0 HD21 LEU A 13 1.370 4.377 2.621 1.00 2.26 H new ATOM 0 HD22 LEU A 13 0.061 5.020 1.602 1.00 2.26 H new ATOM 0 HD23 LEU A 13 0.080 3.296 2.043 1.00 2.26 H new ATOM 226 N LYS A 14 -0.842 1.893 -2.783 1.00 1.02 N ATOM 227 CA LYS A 14 -1.719 1.762 -3.945 1.00 1.30 C ATOM 228 C LYS A 14 -2.506 0.455 -3.889 1.00 1.38 C ATOM 229 O LYS A 14 -2.830 -0.135 -4.924 1.00 1.81 O ATOM 230 CB LYS A 14 -0.916 1.819 -5.244 1.00 1.67 C ATOM 231 CG LYS A 14 0.047 0.654 -5.418 1.00 2.27 C ATOM 232 CD LYS A 14 0.525 0.521 -6.854 1.00 2.79 C ATOM 233 CE LYS A 14 -0.626 0.201 -7.796 1.00 3.38 C ATOM 234 NZ LYS A 14 -1.411 -0.976 -7.332 1.00 3.82 N ATOM 0 H LYS A 14 0.144 1.714 -2.975 1.00 1.02 H new ATOM 0 HA LYS A 14 -2.418 2.598 -3.924 1.00 1.30 H new ATOM 0 HB2 LYS A 14 -1.606 1.838 -6.087 1.00 1.67 H new ATOM 0 HB3 LYS A 14 -0.353 2.752 -5.272 1.00 1.67 H new ATOM 0 HG2 LYS A 14 0.906 0.792 -4.761 1.00 2.27 H new ATOM 0 HG3 LYS A 14 -0.443 -0.270 -5.112 1.00 2.27 H new ATOM 0 HD2 LYS A 14 1.005 1.448 -7.166 1.00 2.79 H new ATOM 0 HD3 LYS A 14 1.278 -0.265 -6.917 1.00 2.79 H new ATOM 0 HE2 LYS A 14 -1.283 1.067 -7.875 1.00 3.38 H new ATOM 0 HE3 LYS A 14 -0.235 0.006 -8.794 1.00 3.38 H new ATOM 0 HZ1 LYS A 14 -2.039 -1.298 -8.096 1.00 3.82 H new ATOM 0 HZ2 LYS A 14 -0.762 -1.745 -7.070 1.00 3.82 H new ATOM 0 HZ3 LYS A 14 -1.982 -0.708 -6.505 1.00 3.82 H new ATOM 248 N GLN A 15 -2.813 0.021 -2.677 1.00 1.34 N ATOM 249 CA GLN A 15 -3.565 -1.203 -2.457 1.00 1.58 C ATOM 250 C GLN A 15 -4.535 -0.990 -1.309 1.00 1.07 C ATOM 251 O GLN A 15 -5.749 -1.131 -1.466 1.00 1.07 O ATOM 252 CB GLN A 15 -2.616 -2.366 -2.142 1.00 2.44 C ATOM 253 CG GLN A 15 -3.322 -3.695 -1.920 1.00 3.03 C ATOM 254 CD GLN A 15 -3.978 -4.228 -3.180 1.00 3.39 C ATOM 255 OE1 GLN A 15 -4.807 -3.560 -3.793 1.00 3.98 O ATOM 256 NE2 GLN A 15 -3.612 -5.440 -3.572 1.00 3.48 N ATOM 0 H GLN A 15 -2.548 0.507 -1.820 1.00 1.34 H new ATOM 0 HA GLN A 15 -4.120 -1.453 -3.361 1.00 1.58 H new ATOM 0 HB2 GLN A 15 -1.906 -2.475 -2.962 1.00 2.44 H new ATOM 0 HB3 GLN A 15 -2.038 -2.119 -1.251 1.00 2.44 H new ATOM 0 HG2 GLN A 15 -2.603 -4.427 -1.553 1.00 3.03 H new ATOM 0 HG3 GLN A 15 -4.079 -3.575 -1.145 1.00 3.03 H new ATOM 0 HE21 GLN A 15 -2.920 -5.962 -3.035 1.00 3.48 H new ATOM 0 HE22 GLN A 15 -4.022 -5.850 -4.411 1.00 3.48 H new ATOM 265 N LEU A 16 -3.995 -0.617 -0.157 1.00 1.29 N ATOM 266 CA LEU A 16 -4.815 -0.351 1.012 1.00 1.69 C ATOM 267 C LEU A 16 -5.894 0.658 0.642 1.00 1.44 C ATOM 268 O LEU A 16 -7.076 0.465 0.935 1.00 1.64 O ATOM 269 CB LEU A 16 -3.944 0.177 2.159 1.00 2.52 C ATOM 270 CG LEU A 16 -4.668 0.414 3.491 1.00 3.33 C ATOM 271 CD1 LEU A 16 -3.664 0.709 4.595 1.00 4.10 C ATOM 272 CD2 LEU A 16 -5.671 1.557 3.371 1.00 3.88 C ATOM 0 H LEU A 16 -2.994 -0.492 -0.009 1.00 1.29 H new ATOM 0 HA LEU A 16 -5.289 -1.273 1.348 1.00 1.69 H new ATOM 0 HB2 LEU A 16 -3.132 -0.530 2.329 1.00 2.52 H new ATOM 0 HB3 LEU A 16 -3.489 1.115 1.842 1.00 2.52 H new ATOM 0 HG LEU A 16 -5.214 -0.494 3.745 1.00 3.33 H new ATOM 0 HD11 LEU A 16 -4.193 0.875 5.533 1.00 4.10 H new ATOM 0 HD12 LEU A 16 -2.986 -0.137 4.706 1.00 4.10 H new ATOM 0 HD13 LEU A 16 -3.093 1.601 4.338 1.00 4.10 H new ATOM 0 HD21 LEU A 16 -6.171 1.705 4.328 1.00 3.88 H new ATOM 0 HD22 LEU A 16 -5.149 2.471 3.089 1.00 3.88 H new ATOM 0 HD23 LEU A 16 -6.411 1.313 2.609 1.00 3.88 H new ATOM 284 N ARG A 17 -5.477 1.725 -0.032 1.00 1.58 N ATOM 285 CA ARG A 17 -6.403 2.756 -0.468 1.00 2.19 C ATOM 286 C ARG A 17 -7.513 2.135 -1.302 1.00 1.89 C ATOM 287 O ARG A 17 -8.671 2.534 -1.201 1.00 2.35 O ATOM 288 CB ARG A 17 -5.682 3.841 -1.278 1.00 2.89 C ATOM 289 CG ARG A 17 -5.145 3.366 -2.621 1.00 3.35 C ATOM 290 CD ARG A 17 -4.480 4.505 -3.383 1.00 4.06 C ATOM 291 NE ARG A 17 -5.438 5.553 -3.738 1.00 4.71 N ATOM 292 CZ ARG A 17 -6.386 5.412 -4.661 1.00 5.51 C ATOM 293 NH1 ARG A 17 -6.435 4.315 -5.402 1.00 5.81 N ATOM 294 NH2 ARG A 17 -7.262 6.383 -4.869 1.00 6.32 N ATOM 0 H ARG A 17 -4.504 1.895 -0.286 1.00 1.58 H new ATOM 0 HA ARG A 17 -6.834 3.224 0.417 1.00 2.19 H new ATOM 0 HB2 ARG A 17 -6.370 4.669 -1.447 1.00 2.89 H new ATOM 0 HB3 ARG A 17 -4.854 4.230 -0.686 1.00 2.89 H new ATOM 0 HG2 ARG A 17 -4.426 2.562 -2.464 1.00 3.35 H new ATOM 0 HG3 ARG A 17 -5.960 2.954 -3.216 1.00 3.35 H new ATOM 0 HD2 ARG A 17 -3.682 4.932 -2.775 1.00 4.06 H new ATOM 0 HD3 ARG A 17 -4.016 4.114 -4.289 1.00 4.06 H new ATOM 0 HE ARG A 17 -5.375 6.445 -3.248 1.00 4.71 H new ATOM 0 HH11 ARG A 17 -5.745 3.576 -5.266 1.00 5.81 H new ATOM 0 HH12 ARG A 17 -7.163 4.209 -6.109 1.00 5.81 H new ATOM 0 HH21 ARG A 17 -7.211 7.242 -4.321 1.00 6.32 H new ATOM 0 HH22 ARG A 17 -7.988 6.272 -5.577 1.00 6.32 H new ATOM 308 N ILE A 18 -7.155 1.144 -2.116 1.00 1.49 N ATOM 309 CA ILE A 18 -8.138 0.468 -2.949 1.00 1.87 C ATOM 310 C ILE A 18 -9.163 -0.237 -2.071 1.00 1.67 C ATOM 311 O ILE A 18 -10.363 -0.095 -2.273 1.00 2.25 O ATOM 312 CB ILE A 18 -7.485 -0.554 -3.902 1.00 2.26 C ATOM 313 CG1 ILE A 18 -6.418 0.131 -4.763 1.00 2.76 C ATOM 314 CG2 ILE A 18 -8.544 -1.210 -4.781 1.00 3.01 C ATOM 315 CD1 ILE A 18 -5.722 -0.803 -5.730 1.00 3.38 C ATOM 0 H ILE A 18 -6.201 0.797 -2.214 1.00 1.49 H new ATOM 0 HA ILE A 18 -8.627 1.227 -3.559 1.00 1.87 H new ATOM 0 HB ILE A 18 -7.003 -1.330 -3.307 1.00 2.26 H new ATOM 0 HG12 ILE A 18 -6.883 0.941 -5.325 1.00 2.76 H new ATOM 0 HG13 ILE A 18 -5.673 0.584 -4.109 1.00 2.76 H new ATOM 0 HG21 ILE A 18 -8.069 -1.929 -5.448 1.00 3.01 H new ATOM 0 HG22 ILE A 18 -9.271 -1.724 -4.152 1.00 3.01 H new ATOM 0 HG23 ILE A 18 -9.051 -0.447 -5.372 1.00 3.01 H new ATOM 0 HD11 ILE A 18 -4.981 -0.246 -6.304 1.00 3.38 H new ATOM 0 HD12 ILE A 18 -5.227 -1.599 -5.174 1.00 3.38 H new ATOM 0 HD13 ILE A 18 -6.456 -1.237 -6.409 1.00 3.38 H new ATOM 327 N MET A 19 -8.684 -0.977 -1.081 1.00 1.23 N ATOM 328 CA MET A 19 -9.576 -1.682 -0.164 1.00 1.79 C ATOM 329 C MET A 19 -10.488 -0.683 0.542 1.00 2.13 C ATOM 330 O MET A 19 -11.675 -0.934 0.754 1.00 2.78 O ATOM 331 CB MET A 19 -8.768 -2.472 0.870 1.00 2.11 C ATOM 332 CG MET A 19 -7.879 -3.548 0.263 1.00 2.73 C ATOM 333 SD MET A 19 -8.815 -4.810 -0.622 1.00 3.57 S ATOM 334 CE MET A 19 -9.826 -5.478 0.697 1.00 4.32 C ATOM 0 H MET A 19 -7.690 -1.106 -0.891 1.00 1.23 H new ATOM 0 HA MET A 19 -10.184 -2.381 -0.738 1.00 1.79 H new ATOM 0 HB2 MET A 19 -8.148 -1.779 1.439 1.00 2.11 H new ATOM 0 HB3 MET A 19 -9.456 -2.938 1.576 1.00 2.11 H new ATOM 0 HG2 MET A 19 -7.168 -3.083 -0.420 1.00 2.73 H new ATOM 0 HG3 MET A 19 -7.297 -4.021 1.054 1.00 2.73 H new ATOM 0 HE1 MET A 19 -10.199 -6.460 0.407 1.00 4.32 H new ATOM 0 HE2 MET A 19 -9.227 -5.570 1.603 1.00 4.32 H new ATOM 0 HE3 MET A 19 -10.667 -4.811 0.884 1.00 4.32 H new ATOM 344 N ARG A 20 -9.905 0.451 0.904 1.00 2.15 N ATOM 345 CA ARG A 20 -10.616 1.520 1.593 1.00 2.94 C ATOM 346 C ARG A 20 -11.676 2.180 0.706 1.00 3.25 C ATOM 347 O ARG A 20 -12.816 2.375 1.127 1.00 3.90 O ATOM 348 CB ARG A 20 -9.595 2.562 2.070 1.00 3.50 C ATOM 349 CG ARG A 20 -10.158 3.960 2.287 1.00 4.14 C ATOM 350 CD ARG A 20 -11.241 3.989 3.353 1.00 5.00 C ATOM 351 NE ARG A 20 -11.703 5.350 3.612 1.00 5.53 N ATOM 352 CZ ARG A 20 -10.952 6.293 4.173 1.00 6.35 C ATOM 353 NH1 ARG A 20 -9.742 6.003 4.628 1.00 6.73 N ATOM 354 NH2 ARG A 20 -11.419 7.523 4.298 1.00 7.07 N ATOM 0 H ARG A 20 -8.922 0.657 0.728 1.00 2.15 H new ATOM 0 HA ARG A 20 -11.145 1.089 2.443 1.00 2.94 H new ATOM 0 HB2 ARG A 20 -9.153 2.215 3.004 1.00 3.50 H new ATOM 0 HB3 ARG A 20 -8.789 2.620 1.339 1.00 3.50 H new ATOM 0 HG2 ARG A 20 -9.351 4.633 2.575 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -10.566 4.334 1.348 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -12.082 3.373 3.035 1.00 5.00 H new ATOM 0 HD3 ARG A 20 -10.857 3.553 4.275 1.00 5.00 H new ATOM 0 HE ARG A 20 -12.658 5.591 3.347 1.00 5.53 H new ATOM 0 HH11 ARG A 20 -9.382 5.052 4.549 1.00 6.73 H new ATOM 0 HH12 ARG A 20 -9.171 6.731 5.057 1.00 6.73 H new ATOM 0 HH21 ARG A 20 -12.356 7.749 3.964 1.00 7.07 H new ATOM 0 HH22 ARG A 20 -10.843 8.246 4.728 1.00 7.07 H new ATOM 368 N LEU A 21 -11.287 2.554 -0.504 1.00 3.12 N ATOM 369 CA LEU A 21 -12.197 3.228 -1.426 1.00 3.84 C ATOM 370 C LEU A 21 -13.165 2.260 -2.100 1.00 4.24 C ATOM 371 O LEU A 21 -14.339 2.577 -2.284 1.00 5.01 O ATOM 372 CB LEU A 21 -11.391 3.993 -2.477 1.00 4.12 C ATOM 373 CG LEU A 21 -10.484 5.093 -1.915 1.00 4.38 C ATOM 374 CD1 LEU A 21 -9.676 5.744 -3.026 1.00 5.02 C ATOM 375 CD2 LEU A 21 -11.307 6.137 -1.169 1.00 4.86 C ATOM 0 H LEU A 21 -10.348 2.403 -0.873 1.00 3.12 H new ATOM 0 HA LEU A 21 -12.800 3.925 -0.844 1.00 3.84 H new ATOM 0 HB2 LEU A 21 -10.777 3.283 -3.031 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -12.083 4.441 -3.190 1.00 4.12 H new ATOM 0 HG LEU A 21 -9.789 4.635 -1.211 1.00 4.38 H new ATOM 0 HD11 LEU A 21 -9.039 6.522 -2.605 1.00 5.02 H new ATOM 0 HD12 LEU A 21 -9.056 4.992 -3.514 1.00 5.02 H new ATOM 0 HD13 LEU A 21 -10.353 6.186 -3.757 1.00 5.02 H new ATOM 0 HD21 LEU A 21 -10.646 6.910 -0.777 1.00 4.86 H new ATOM 0 HD22 LEU A 21 -12.028 6.588 -1.851 1.00 4.86 H new ATOM 0 HD23 LEU A 21 -11.837 5.661 -0.344 1.00 4.86 H new ATOM 387 N LEU A 22 -12.665 1.094 -2.490 1.00 4.08 N ATOM 388 CA LEU A 22 -13.486 0.095 -3.172 1.00 4.88 C ATOM 389 C LEU A 22 -14.802 -0.136 -2.435 1.00 5.28 C ATOM 390 O LEU A 22 -15.876 -0.061 -3.032 1.00 6.01 O ATOM 391 CB LEU A 22 -12.713 -1.226 -3.311 1.00 5.46 C ATOM 392 CG LEU A 22 -13.359 -2.294 -4.206 1.00 6.32 C ATOM 393 CD1 LEU A 22 -14.707 -2.739 -3.652 1.00 6.78 C ATOM 394 CD2 LEU A 22 -13.509 -1.779 -5.632 1.00 7.00 C ATOM 0 H LEU A 22 -11.695 0.815 -2.347 1.00 4.08 H new ATOM 0 HA LEU A 22 -13.720 0.474 -4.167 1.00 4.88 H new ATOM 0 HB2 LEU A 22 -11.721 -1.004 -3.703 1.00 5.46 H new ATOM 0 HB3 LEU A 22 -12.575 -1.649 -2.316 1.00 5.46 H new ATOM 0 HG LEU A 22 -12.700 -3.162 -4.218 1.00 6.32 H new ATOM 0 HD11 LEU A 22 -15.138 -3.495 -4.308 1.00 6.78 H new ATOM 0 HD12 LEU A 22 -14.570 -3.159 -2.655 1.00 6.78 H new ATOM 0 HD13 LEU A 22 -15.378 -1.882 -3.596 1.00 6.78 H new ATOM 0 HD21 LEU A 22 -13.968 -2.550 -6.251 1.00 7.00 H new ATOM 0 HD22 LEU A 22 -14.139 -0.889 -5.633 1.00 7.00 H new ATOM 0 HD23 LEU A 22 -12.527 -1.529 -6.034 1.00 7.00 H new ATOM 406 N THR A 23 -14.723 -0.414 -1.139 1.00 5.18 N ATOM 407 CA THR A 23 -15.925 -0.652 -0.348 1.00 5.93 C ATOM 408 C THR A 23 -15.618 -0.673 1.147 1.00 6.53 C ATOM 409 O THR A 23 -14.592 -1.206 1.573 1.00 6.88 O ATOM 410 CB THR A 23 -16.605 -1.982 -0.743 1.00 6.18 C ATOM 411 OG1 THR A 23 -17.893 -2.080 -0.123 1.00 6.08 O ATOM 412 CG2 THR A 23 -15.751 -3.178 -0.335 1.00 6.65 C ATOM 0 H THR A 23 -13.849 -0.480 -0.617 1.00 5.18 H new ATOM 0 HA THR A 23 -16.604 0.174 -0.559 1.00 5.93 H new ATOM 0 HB THR A 23 -16.720 -1.991 -1.827 1.00 6.18 H new ATOM 0 HG1 THR A 23 -18.317 -2.925 -0.381 1.00 6.08 H new ATOM 0 HG21 THR A 23 -16.254 -4.100 -0.625 1.00 6.65 H new ATOM 0 HG22 THR A 23 -14.783 -3.121 -0.833 1.00 6.65 H new ATOM 0 HG23 THR A 23 -15.605 -3.169 0.745 1.00 6.65 H new ATOM 420 N ARG A 24 -16.518 -0.090 1.933 1.00 6.98 N ATOM 421 CA ARG A 24 -16.367 -0.035 3.384 1.00 7.85 C ATOM 422 C ARG A 24 -17.729 0.152 4.041 1.00 8.62 C ATOM 423 O ARG A 24 -17.885 0.967 4.949 1.00 9.31 O ATOM 424 CB ARG A 24 -15.436 1.115 3.799 1.00 8.36 C ATOM 425 CG ARG A 24 -14.005 0.981 3.299 1.00 8.60 C ATOM 426 CD ARG A 24 -13.259 -0.174 3.959 1.00 9.15 C ATOM 427 NE ARG A 24 -13.049 0.047 5.393 1.00 9.58 N ATOM 428 CZ ARG A 24 -13.911 -0.316 6.341 1.00 10.04 C ATOM 429 NH1 ARG A 24 -14.967 -1.051 6.031 1.00 10.14 N ATOM 430 NH2 ARG A 24 -13.689 0.015 7.605 1.00 10.63 N ATOM 0 H ARG A 24 -17.367 0.355 1.585 1.00 6.98 H new ATOM 0 HA ARG A 24 -15.925 -0.975 3.714 1.00 7.85 H new ATOM 0 HB2 ARG A 24 -15.850 2.053 3.429 1.00 8.36 H new ATOM 0 HB3 ARG A 24 -15.423 1.180 4.887 1.00 8.36 H new ATOM 0 HG2 ARG A 24 -14.014 0.833 2.219 1.00 8.60 H new ATOM 0 HG3 ARG A 24 -13.469 1.911 3.489 1.00 8.60 H new ATOM 0 HD2 ARG A 24 -13.821 -1.097 3.814 1.00 9.15 H new ATOM 0 HD3 ARG A 24 -12.295 -0.308 3.469 1.00 9.15 H new ATOM 0 HE ARG A 24 -12.187 0.509 5.683 1.00 9.58 H new ATOM 0 HH11 ARG A 24 -15.121 -1.340 5.065 1.00 10.14 H new ATOM 0 HH12 ARG A 24 -15.626 -1.328 6.758 1.00 10.14 H new ATOM 0 HH21 ARG A 24 -12.856 0.549 7.854 1.00 10.63 H new ATOM 0 HH22 ARG A 24 -14.351 -0.264 8.329 1.00 10.63 H new ATOM 444 N LEU A 25 -18.711 -0.605 3.563 1.00 8.76 N ATOM 445 CA LEU A 25 -20.071 -0.523 4.090 1.00 9.72 C ATOM 446 C LEU A 25 -20.633 0.889 3.903 1.00 10.28 C ATOM 447 O LEU A 25 -20.363 1.488 2.838 1.00 10.67 O ATOM 448 CB LEU A 25 -20.099 -0.925 5.573 1.00 10.09 C ATOM 449 CG LEU A 25 -19.582 -2.336 5.876 1.00 10.22 C ATOM 450 CD1 LEU A 25 -19.575 -2.590 7.377 1.00 10.59 C ATOM 451 CD2 LEU A 25 -20.428 -3.383 5.161 1.00 10.43 C ATOM 452 OXT LEU A 25 -21.335 1.384 4.812 1.00 10.54 O ATOM 0 H LEU A 25 -18.592 -1.283 2.811 1.00 8.76 H new ATOM 0 HA LEU A 25 -20.700 -1.219 3.535 1.00 9.72 H new ATOM 0 HB2 LEU A 25 -19.504 -0.208 6.139 1.00 10.09 H new ATOM 0 HB3 LEU A 25 -21.124 -0.845 5.935 1.00 10.09 H new ATOM 0 HG LEU A 25 -18.559 -2.413 5.508 1.00 10.22 H new ATOM 0 HD11 LEU A 25 -19.205 -3.596 7.574 1.00 10.59 H new ATOM 0 HD12 LEU A 25 -18.927 -1.863 7.866 1.00 10.59 H new ATOM 0 HD13 LEU A 25 -20.588 -2.493 7.767 1.00 10.59 H new ATOM 0 HD21 LEU A 25 -20.045 -4.378 5.389 1.00 10.43 H new ATOM 0 HD22 LEU A 25 -21.462 -3.307 5.497 1.00 10.43 H new ATOM 0 HD23 LEU A 25 -20.383 -3.214 4.085 1.00 10.43 H new TER 464 LEU A 25